(2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid

C19H30N2O4 — CID 71179336

IUPAC(2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCCCCn1c(C)c(CC)cc(C(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O
InChIInChI=1S/C19H30N2O4/c1-6-9-10-21-13(5)14(8-3)11-15(18(21)23)17(22)20-16(19(24)25)12(4)7-2/h11-12,16H,6-10H2,1-5H3,(H,20,22)(H,24,25)/t12-,16+/m1/s1
InChIKeyOWQOQPFGCDWOIL-WBMJQRKESA-N
MW350.46 g/mol
LogP2.75
Rot. Bonds9

About (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid

(2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 71179336) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid
PubChem CID71179336
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid
SMILESCCCCn1c(C)c(CC)cc(C(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O
InChIInChI=1S/C19H30N2O4/c1-6-9-10-21-13(5)14(8-3)11-15(18(21)23)17(22)20-16(19(24)25)12(4)7-2/h11-12,16H,6-10H2,1-5H3,(H,20,22)(H,24,25)/t12-,16+/m1/s1
InChIKeyOWQOQPFGCDWOIL-WBMJQRKESA-N
XLogP2.75
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid (CID 71179336) is (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid is CCCCn1c(C)c(CC)cc(C(=O)N[C@H](C(=O)O)[C@H](C)CC)c1=O.
What is the InChIKey of (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is OWQOQPFGCDWOIL-WBMJQRKESA-N. The full InChI is InChI=1S/C19H30N2O4/c1-6-9-10-21-13(5)14(8-3)11-15(18(21)23)17(22)20-16(19(24)25)12(4)7-2/h11-12,16H,6-10H2,1-5H3,(H,20,22)(H,24,25)/t12-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid?
(2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 350.46 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1-butyl-5-ethyl-6-methyl-2-oxopyridine-3-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 71179336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).